N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

C31H32ClFN4O4S — CID 118179029

About N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118179029) has the molecular formula C31H32ClFN4O4S and a molecular weight of 611.14 g/mol. Its IUPAC name is N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
• PubChem CID: 118179029
• Molecular Formula: C31H32ClFN4O4S
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.18
• IUPAC Name: N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
• SMILES: C=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3Cl)cc2C12CCN(C1COC1)CC2
• InChI: InChI=1S/C31H32ClFN4O4S/c1-2-4-29-31(12-15-36(16-13-31)23-19-41-20-23)25-17-21(30(38)35-18-27-26(32)5-3-14-34-27)6-11-28(25)37(29)42(39,40)24-9-7-22(33)8-10-24/h2-3,5-11,14,17,23,29H,1,4,12-13,15-16,18-20H2,(H,35,38)
• InChIKey: REAVUITXHOVZCW-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?

The IUPAC name of N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118179029) is N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

What is the SMILES notation for N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?

The canonical SMILES for N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is C=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3Cl)cc2C12CCN(C1COC1)CC2.

What is the InChIKey of N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?

The InChIKey is REAVUITXHOVZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O4S/c1-2-4-29-31(12-15-36(16-13-31)23-19-41-20-23)25-17-21(30(38)35-18-27-26(32)5-3-14-34-27)6-11-28(25)37(29)42(39,40)24-9-7-22(33)8-10-24/h2-3,5-11,14,17,23,29H,1,4,12-13,15-16,18-20H2,(H,35,38).

What are the key properties of N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?

N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 611.14 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1'-(oxetan-3-yl)-2-prop-2-enylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118179029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).